Roberts KJ - Search Results

1

Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?

Geatches D, Rosbottom I, Marchese Robinson RL, Byrne P, Hasnip P, Probert MIJ, Jochym D, Maloney A, Roberts KJ. Geatches D, et al. Among authors: roberts kj. J Chem Phys. 2019 Jul 28;151(4):044106. doi: 10.1063/1.5108829. J Chem Phys. 2019. PMID: 31370509 Free article.

2

Towards an understanding of the nucleation of alpha-para amino benzoic acid from ethanolic solutions: a multi-scale approach.

Toroz D, Rosbottom I, Turner TD, Corzo DM, Hammond RB, Lai X, Roberts KJ. Toroz D, et al. Among authors: roberts kj. Faraday Discuss. 2015;179:79-114. doi: 10.1039/c4fd00275j. Epub 2015 Apr 29. Faraday Discuss. 2015. PMID: 25920721 Free article.

3

Crystallographic Structure, Intermolecular Packing Energetics, Crystal Morphology and Surface Chemistry of Salmeterol Xinafoate (Form I).

Moldovan AA, Rosbottom I, Ramachandran V, Pask CM, Olomukhoro O, Roberts KJ. Moldovan AA, et al. Among authors: roberts kj. J Pharm Sci. 2017 Mar;106(3):882-891. doi: 10.1016/j.xphs.2016.11.016. Epub 2016 Nov 26. J Pharm Sci. 2017. PMID: 27894968 Free article.

4

Examination of inequivalent wetting on the crystal habit surfaces of RS-ibuprofen using grid-based molecular modelling.

Rosbottom I , Pickering JH , Etbon B , Hammond RB , Roberts KJ . Rosbottom I , et al. Among authors: roberts kj. Phys Chem Chem Phys. 2018 May 3;20(17):11622-11633. doi: 10.1039/c7cp08354h. Phys Chem Chem Phys. 2018. PMID: 29662981 Free article.

5

The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility.

Marchese Robinson RL, Roberts KJ, Martin EB. Marchese Robinson RL, et al. Among authors: roberts kj. J Cheminform. 2018 Aug 29;10(1):44. doi: 10.1186/s13321-018-0298-3. J Cheminform. 2018. PMID: 30159699 Free PMC article.

6

Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory.

Marchese Robinson RL, Geatches D, Morris C, Mackenzie R, Maloney AGP, Roberts KJ, Moldovan A, Chow E, Pencheva K, Vatvani DRM. Marchese Robinson RL, et al. Among authors: roberts kj. J Chem Inf Model. 2019 Nov 25;59(11):4778-4792. doi: 10.1021/acs.jcim.9b00601. Epub 2019 Nov 1. J Chem Inf Model. 2019. PMID: 31638394 Free article.

7

Molecular, Solid-State and Surface Structures of the Conformational Polymorphic Forms of Ritonavir in Relation to their Physicochemical Properties.

Wang C, Rosbottom I, Turner TD, Laing S, Maloney AGP, Sheikh AY, Docherty R, Yin Q, Roberts KJ. Wang C, et al. Among authors: roberts kj. Pharm Res. 2021 Jun;38(6):971-990. doi: 10.1007/s11095-021-03048-2. Epub 2021 May 19. Pharm Res. 2021. PMID: 34009625 Free PMC article.

8

The structural pathway from its solvated molecular state to the solution crystallisation of the α- and β-polymorphic forms of para amino benzoic acid.

Rosbottom I, Turner TD, Ma CY, Hammond RB, Roberts KJ, Yong CW, Todorov IT. Rosbottom I, et al. Among authors: roberts kj. Faraday Discuss. 2022 Jul 14;235(0):467-489. doi: 10.1039/d1fd00112d. Faraday Discuss. 2022. PMID: 35389403 Free article.

9

Role of Molecular, Crystal, and Surface Chemistry in Directing the Crystallization of Entacapone Polymorphs on the Au(111) Template Surface.

Ma CY, Geatches D, Hsiao YW, Kwokal A, Roberts KJ. Ma CY, et al. Among authors: roberts kj. Cryst Growth Des. 2023 May 1;23(6):4522-4537. doi: 10.1021/acs.cgd.3c00294. eCollection 2023 Jun 7. Cryst Growth Des. 2023. PMID: 37304395 Free PMC article.

10

The influence of solution environment on the nucleation kinetics and crystallisability of para-aminobenzoic acid.

Turner TD, Corzo DM, Toroz D, Curtis A, Dos Santos MM, Hammond RB, Lai X, Roberts KJ. Turner TD, et al. Among authors: roberts kj. Phys Chem Chem Phys. 2016 Oct 5;18(39):27507-27520. doi: 10.1039/c6cp04320h. Phys Chem Chem Phys. 2016. PMID: 27711471 Free article.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

362 results

Search Page